[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate

C30H34ClN5O5 — CID 163592997

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate (PubChem CID 163592997) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate
• PubChem CID: 163592997
• Molecular Formula: C30H34ClN5O5
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.22
• IUPAC Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CC3CC3C2)nc1.OCc1ccc(N2CC3CC3C2)nc1
• InChI: InChI=1S/C12H14N2O2.C11H14N2O.C7H6ClNO2/c1-16-12(15)8-2-3-11(13-5-8)14-6-9-4-10(9)7-14;14-7-8-1-2-11(12-4-8)13-5-9-3-10(9)6-13;1-11-7(10)5-2-3-6(8)9-4-5/h2-3,5,9-10H,4,6-7H2,1H3;1-2,4,9-10,14H,3,5-7H2;2-4H,1H3
• InChIKey: GRBPZKIQDJZUCG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?

The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate (CID 163592997) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate.

What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?

The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate is COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2CC3CC3C2)nc1.OCc1ccc(N2CC3CC3C2)nc1.

What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?

The InChIKey is GRBPZKIQDJZUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C11H14N2O.C7H6ClNO2/c1-16-12(15)8-2-3-11(13-5-8)14-6-9-4-10(9)7-14;14-7-8-1-2-11(12-4-8)13-5-9-3-10(9)6-13;1-11-7(10)5-2-3-6(8)9-4-5/h2-3,5,9-10H,4,6-7H2,1H3;1-2,4,9-10,14H,3,5-7H2;2-4H,1H3.

What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate?

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate has a molecular weight of 580.09 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 163592997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).